methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

C16H24O4 — CID 14562411

IUPACmethyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@H]1C=O
InChIInChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-15H,3,5-8H2,1-2,4H3/t10-,13+,14+,15+/m1/s1
InChIKeyVNINDBBHKRROPX-KJEVXHAQSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate

methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (PubChem CID 14562411) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
PubChem CID14562411
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@H]1C=O
InChIInChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-15H,3,5-8H2,1-2,4H3/t10-,13+,14+,15+/m1/s1
InChIKeyVNINDBBHKRROPX-KJEVXHAQSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate with MolForge

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Related Compounds

2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic Acid
CID 11777696
methyl 2-[(1S,2R,3S,4R)-2-formyl-2-hydroperoxy-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 14565753
ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
CID 11844673
methyl 2-[(1R,2E,3S,4R)-2-(hydroxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate
CID 134882666
ethyl 2-[(1R,2R)-2-formylcyclohexyl]prop-2-enoate
CID 134944204
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
CID 163048556
Ethyl 2-[(5-methyl-2-oxocyclohexyl)methyl]prop-2-enoate
CID 177554810
4,5-Dioxo-4,5-seco-11(13)-cadinen-12-oic acid
CID 73097275
2-[(1S,2S,3R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoic acid
CID 129317156
1-[5-Methyl-2-(2-oxobutyl)cyclohexyl]propan-2-yl 2-methylprop-2-enoate
CID 89091399
2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 89091481
[4-(3-Oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 90084258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate (CID 14562411) is methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@H](CCC(C)=O)[C@@H]1C=O.
What is the InChIKey of methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
The InChIKey is VNINDBBHKRROPX-KJEVXHAQSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-5-7-14(12(3)16(19)20-4)15(9-17)13(10)8-6-11(2)18/h9-10,13-15H,3,5-8H2,1-2,4H3/t10-,13+,14+,15+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate?
methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 14562411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).